1-(prop-2-yn-1-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 261913
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: C(=O)(C1CCN(CC1)CC#C)O.Cl
• Canonical SMILES: C#CCN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-2-5-10-6-3-8(4-7-10)9(11)12;/h1,8H,3-7H2,(H,11,12);1H
• InChIKey: YUTRNRTYQNFZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(prop-2-yn-1-yl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12913026
• PubChem SID: 164317823
• PubChem CID: 45791929

CALCULATED PROPERTIES

• Acid pKa: 3.9793873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2397537
• LogD (pH = 7.4): -2.2532415
• Log P: -2.2331383
• Molar Refractivity: 45.9502 cm^3
• Polarizability: 17.531525 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -1.976

Product Information

• Purity: 95%